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Title: Materials Data on Mg(CoO2)2 by Materials Project

Abstract

MgCo2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are two shorter (2.05 Å) and four longer (2.21 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are two shorter (2.07 Å) and four longer (2.21 Å) Mg–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging frommore » 1.90–1.98 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Co3+ atoms to form OMgCo3 trigonal pyramids that share corners with four equivalent OMg2Co3 trigonal bipyramids, corners with three equivalent OMgCo3 trigonal pyramids, and edges with four equivalent OMg2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Co3+ atoms to form OMg2Co3 trigonal bipyramids that share corners with five equivalent OMg2Co3 trigonal bipyramids, corners with two equivalent OMgCo3 trigonal pyramids, edges with four equivalent OMg2Co3 trigonal bipyramids, and edges with two equivalent OMgCo3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-770890
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg(CoO2)2; Co-Mg-O
OSTI Identifier:
1300162
DOI:
10.17188/1300162

Citation Formats

The Materials Project. Materials Data on Mg(CoO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300162.
The Materials Project. Materials Data on Mg(CoO2)2 by Materials Project. United States. doi:10.17188/1300162.
The Materials Project. 2020. "Materials Data on Mg(CoO2)2 by Materials Project". United States. doi:10.17188/1300162. https://www.osti.gov/servlets/purl/1300162. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300162,
title = {Materials Data on Mg(CoO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCo2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are two shorter (2.05 Å) and four longer (2.21 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are two shorter (2.07 Å) and four longer (2.21 Å) Mg–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Co3+ atoms to form OMgCo3 trigonal pyramids that share corners with four equivalent OMg2Co3 trigonal bipyramids, corners with three equivalent OMgCo3 trigonal pyramids, and edges with four equivalent OMg2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Co3+ atoms to form OMg2Co3 trigonal bipyramids that share corners with five equivalent OMg2Co3 trigonal bipyramids, corners with two equivalent OMgCo3 trigonal pyramids, edges with four equivalent OMg2Co3 trigonal bipyramids, and edges with two equivalent OMgCo3 trigonal pyramids.},
doi = {10.17188/1300162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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